ORCA (Quantum Chemistry Program)

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ORCA Quantum Chemistry Programme
Developer(s) Prof. Frank Neese
Stable release
ORCA 3.0.3
Operating system Linux, Microsoft Windows, macOS
License Academic
Website orcaforum.cec.mpg.de
Sample ORCA output.jpg
Citation to ORCA.svg

ORCA (Quantum Chemistry Program)[1] is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA is developed in the research group of Frank Neese and is free for academic use.

Graphic interfaces[edit]

See also[edit]


  1. ^ Neese, Frank (2012). "The ORCA program system". Wiley Interdisciplinary Reviews: Computational Molecular Science. 2 (1): 73–78. doi:10.1002/wcms.81. 

External links[edit]